(1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile

C24H29N3O2 — CID 163074385

IUPAC(1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile
SMILESC[C@]12CCC3C(CC[C@@H]4Cc5[nH]c(=O)c(C#N)c(C#N)c5C[C@]34C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C24H29N3O2/c1-23-8-7-19-14(18(23)5-6-21(23)28)4-3-13-9-20-15(10-24(13,19)2)16(11-25)17(12-26)22(29)27-20/h13-14,18-19,21,28H,3-10H2,1-2H3,(H,27,29)/t13-,14?,18+,19?,21+,23+,24+/m1/s1
InChIKeyRONRYQJFHZPPMI-DAQBLEAYSA-N
MW391.52 g/mol
LogP3.44
Rot. Bonds

About (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile

(1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile (PubChem CID 163074385) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile
PubChem CID163074385
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile
SMILESC[C@]12CCC3C(CC[C@@H]4Cc5[nH]c(=O)c(C#N)c(C#N)c5C[C@]34C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C24H29N3O2/c1-23-8-7-19-14(18(23)5-6-21(23)28)4-3-13-9-20-15(10-24(13,19)2)16(11-25)17(12-26)22(29)27-20/h13-14,18-19,21,28H,3-10H2,1-2H3,(H,27,29)/t13-,14?,18+,19?,21+,23+,24+/m1/s1
InChIKeyRONRYQJFHZPPMI-DAQBLEAYSA-N
XLogP3.44
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile with MolForge

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Related Compounds

(1S,2R,5S,6S,9S,10S,13S)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile
CID 11870525
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 54572735
(1S,2S,5S,8S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecane-5-carbonitrile
CID 88709030
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 70976897
12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol
CID 635979

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile?
The IUPAC name of (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile (CID 163074385) is (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile.
What is the SMILES notation for (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile?
The canonical SMILES for (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile is C[C@]12CCC3C(CC[C@@H]4Cc5[nH]c(=O)c(C#N)c(C#N)c5C[C@]34C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile?
The InChIKey is RONRYQJFHZPPMI-DAQBLEAYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-23-8-7-19-14(18(23)5-6-21(23)28)4-3-13-9-20-15(10-24(13,19)2)16(11-25)17(12-26)22(29)27-20/h13-14,18-19,21,28H,3-10H2,1-2H3,(H,27,29)/t13-,14?,18+,19?,21+,23+,24+/m1/s1.
What are the key properties of (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile?
(1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile has a molecular weight of 391.52 g/mol, XLogP of 3.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,9S,13R)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile is sourced from PubChem (CID 163074385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).